3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H23ClFN5O — CID 118463736

IUPAC3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCc1ccc(Cl)cc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C28H23ClFN5O/c1-17-4-8-20(29)16-22(17)27-26(18-5-9-21(30)10-6-18)34-23-11-7-19(15-24(23)35-27)28(36)33-12-2-3-25-31-13-14-32-25/h4-11,13-16H,2-3,12H2,1H3,(H,31,32)(H,33,36)
InChIKeySKZBPSMTAGMPIK-UHFFFAOYSA-N
MW499.98 g/mol
LogP6.15
Rot. Bonds7

About 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463736) has the molecular formula C28H23ClFN5O and a molecular weight of 499.98 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463736
Molecular FormulaC28H23ClFN5O
Molecular Weight499.98 g/mol
Exact Mass499.16
IUPAC Name3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCc1ccc(Cl)cc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C28H23ClFN5O/c1-17-4-8-20(29)16-22(17)27-26(18-5-9-21(30)10-6-18)34-23-11-7-19(15-24(23)35-27)28(36)33-12-2-3-25-31-13-14-32-25/h4-11,13-16H,2-3,12H2,1H3,(H,31,32)(H,33,36)
InChIKeySKZBPSMTAGMPIK-UHFFFAOYSA-N
XLogP6.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463736) is 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is Cc1ccc(Cl)cc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is SKZBPSMTAGMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O/c1-17-4-8-20(29)16-22(17)27-26(18-5-9-21(30)10-6-18)34-23-11-7-19(15-24(23)35-27)28(36)33-12-2-3-25-31-13-14-32-25/h4-11,13-16H,2-3,12H2,1H3,(H,31,32)(H,33,36).
What are the key properties of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 499.98 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).